2-[4-(4-ethylpiperazine-1-carbonyl)-5-methyl-1H-pyrazol-1-yl]-4-(2-fluorophenyl)pyrimidine

• ChemBase编号: 488910
• 分子式: C21H23FN6O
• 平均质量: 394.4453232
• 单一同位素质量: 394.19173761
• SMILES: c1(c(n(c2nc(c3c(F)cccc3)ccn2)nc1)C)C(=O)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1cnn(c1C)c1nccc(n1)c1ccccc1F
• InChI: InChI=1S/C21H23FN6O/c1-3-26-10-12-27(13-11-26)20(29)17-14-24-28(15(17)2)21-23-9-8-19(25-21)16-6-4-5-7-18(16)22/h4-9,14H,3,10-13H2,1-2H3
• InChIKey: YPEJCFCDNUCXTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-ethylpiperazine-1-carbonyl)-5-methyl-1H-pyrazol-1-yl]-4-(2-fluorophenyl)pyrimidine
• IUPAC传统名: 2-[4-(4-ethylpiperazine-1-carbonyl)-5-methylpyrazol-1-yl]-4-(2-fluorophenyl)pyrimidine
• 别名: 2-{4-[(4-ethyl-1-piperazinyl)carbonyl]-5-methyl-1H-pyrazol-1-yl}-4-(2-fluorophenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1929828
• LogD (pH = 7.4): 2.54923
• Log P: 2.691599
• 摩尔折射率: 110.8308 cm^3
• 极化性: 42.014965 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.26
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3